(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine

C8H12F3NO — CID 142164428

IUPAC(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine
SMILESCC/C(N)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-7(12)5-4-6(2)13-8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+
InChIKeyQDPINYPMCBRZJY-YDFGWWAZSA-N
MW195.18 g/mol
LogP2.68
Rot. Bonds3

About (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine

(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine (PubChem CID 142164428) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine
PubChem CID142164428
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine
SMILESCC/C(N)=C\C=C(/C)OC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-7(12)5-4-6(2)13-8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+
InChIKeyQDPINYPMCBRZJY-YDFGWWAZSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-N-methyl-6-(trifluoromethoxy)hepta-3,5-dien-3-amine
CID 88870809
4-(Trifluoromethoxy)cyclohexa-1,3-dien-1-amine
CID 89073763
5-(Trifluoromethoxy)cyclohexa-1,5-dien-1-amine
CID 89260719
(3E,5E)-3-methyl-6-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
CID 90059042
(1E,3Z)-1-(2,2,2-trifluoroethoxy)hexa-1,3-diene-1,4-diamine
CID 138702838
(3E,6E)-4-fluoro-6-methoxynona-1,3,6-trien-2-amine
CID 138711458
(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-amine
CID 143895507
4-(Trifluoromethoxy)cyclohepta-1,3,5-trien-1-amine
CID 143062481
(3E)-5-methyl-4-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 177992452
(2E,4Z,6Z)-6-(trifluoromethoxy)deca-2,4,6-trien-2-amine
CID 178040888
(2E,4E)-5-methoxyhepta-2,4-dien-2-amine
CID 142597245
(3E,5Z)-6-methoxyhepta-3,5-dien-3-amine
CID 167067110

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine?
The IUPAC name of (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine (CID 142164428) is (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine.
What is the SMILES notation for (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine?
The canonical SMILES for (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine is CC/C(N)=C\C=C(/C)OC(F)(F)F.
What is the InChIKey of (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine?
The InChIKey is QDPINYPMCBRZJY-YDFGWWAZSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-7(12)5-4-6(2)13-8(9,10)11/h4-5H,3,12H2,1-2H3/b6-4+,7-5+.
What are the key properties of (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine?
(3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine has a molecular weight of 195.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(trifluoromethoxy)hepta-3,5-dien-3-amine is sourced from PubChem (CID 142164428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).